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401793-01-9 molecular structure
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2-benzyl 1-tert-butyl (2S,4R)-4-[(4-bromophenyl)methyl]-5-oxopyrrolidine-1,2-dicarboxylate

ChemBase ID: 152138
Molecular Formular: C24H26BrNO5
Molecular Mass: 488.37094
Monoisotopic Mass: 487.09943494
SMILES and InChIs

SMILES:
CC(C)(C)OC(=O)N1[C@@H](C[C@H](C1=O)Cc1ccc(cc1)Br)C(=O)OCc1ccccc1
Canonical SMILES:
Brc1ccc(cc1)C[C@@H]1C[C@H](N(C1=O)C(=O)OC(C)(C)C)C(=O)OCc1ccccc1
InChI:
InChI=1S/C24H26BrNO5/c1-24(2,3)31-23(29)26-20(22(28)30-15-17-7-5-4-6-8-17)14-18(21(26)27)13-16-9-11-19(25)12-10-16/h4-12,18,20H,13-15H2,1-3H3/t18-,20+/m1/s1
InChIKey:
GCAJRTAQPRGILN-QUCCMNQESA-N

Cite this record

CBID:152138 http://www.chembase.cn/molecule-152138.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-benzyl 1-tert-butyl (2S,4R)-4-[(4-bromophenyl)methyl]-5-oxopyrrolidine-1,2-dicarboxylate
IUPAC Traditional name
2-benzyl 1-tert-butyl (2S,4R)-4-[(4-bromophenyl)methyl]-5-oxopyrrolidine-1,2-dicarboxylate
Synonyms
(4R)-Boc-4-(4-bromobenzyl)-L-pyroglutamic acid benzyl ester
Benzyl (2S,4R)-1-Boc-4-(4-bromobenzyl)-5-oxo-2-pyrrolidinecarboxylate
(4R)-Boc-4-(4-bromobenzyl)-Pyr-OBzl
(2S,4R)-1-Boc-4-(4-溴苄基)-5-氧代吡咯烷-2-羧酸苄酯
(4R)-Boc-4-(4-溴苄基)-L-焦谷氨酸苄酯
(4R)-Boc-4-(4-溴苄基)-Pyr-OBzl
CAS Number
401793-01-9
MDL Number
MFCD04115784
PubChem SID
24877987
162246283
PubChem CID
16216976

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
53371 external link Add to cart Please log in.
Data Source Data ID
PubChem 16216976 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 5.532668  LogD (pH = 7.4) 5.532668 
Log P 5.532668  Molar Refractivity 119.3579 cm3
Polarizability 46.810753 Å3 Polar Surface Area 72.91 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
≥96.0% (HPLC) expand Show data source
Empirical Formula (Hill Notation)
C24H26BrNO5 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 53371 external link
Packaging
500 mg in poly bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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